5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 316908
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCCO2)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20FN3O2/c22-17-4-2-1-3-15(17)21-16-13-25(8-7-18(16)23-24-21)12-14-5-6-19-20(11-14)27-10-9-26-19/h1-6,11H,7-10,12-13H2,(H,23,24)
• InChIKey: YXLBVDFPFCXCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.423972
• LogD (pH = 7.4): 3.0386944
• Log P: 3.363398
• Molar Refractivity: 102.1362 cm^3
• Polarizability: 39.71726 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -4.31
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3